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	hartrees
Energy at 0K	-152.508532
Energy at 298.15K	-152.509134
Nuclear repulsion energy	57.398310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3569	63.46
2	A'	3428	3434	85.49
3	A'	2214	2218	108.77
4	A'	1232	1234	74.30
5	A'	1044	1046	79.38
6	A'	605	606	36.57
7	A'	348	348	9.45
8	A"	509	510	40.03
9	A"	362	362	10.45

Atom	x (Å)	y (Å)
C1	0.000	0.121
C2	0.080	1.340
O3	-0.169	-1.194
H4	0.161	2.412
H5	0.717	-1.620

	C1	C2	O3	H4	H5
C1		1.2216	1.3262	2.2969	1.8825
C2	1.2216		2.5465	1.0754	3.0275
O3	1.3262	2.5465		3.6217	0.9831
H4	2.2969	1.0754	3.6217		4.0702
H5	1.8825	3.0275	0.9831	4.0702

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	H4	179.422		C1	O3	H5	108.299
C2	C1	O3	176.399

All results from a given calculation for HCCOH (ethynol)

using model chemistry: BLYP/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.001
2	C	-0.022
3	O	-0.111
4	H	-0.038
5	H	0.170

	x	y	z	Total
	1.478	-1.000	0.000	1.784
CHELPG
AIM
ESP

	x	y	z
x	1.953	-0.008	0.000
y	-0.008	5.771	0.000
z	0.000	0.000	1.687

<r²>	0.000
(<r²>)^1/2	0.000